CID 5165189

618880-54-9

Structural Information

Molecular Formula
C28H29BrN4O2S2
SMILES
CCN(CC)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br
InChI
InChI=1S/C28H29BrN4O2S2/c1-3-32(4-2)20-15-11-19(12-16-20)30-24(34)17-36-28-31-26-25(22-7-5-6-8-23(22)37-26)27(35)33(28)21-13-9-18(29)10-14-21/h9-16H,3-8,17H2,1-2H3,(H,30,34)
InChIKey
XTYSIILOLBUMFX-UHFFFAOYSA-N
Compound name
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(diethylamino)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.09155 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.09883 205.8
[M+Na]+ 619.08077 210.0
[M+NH4]+ 614.12537 210.0
[M+K]+ 635.05471 206.5
[M-H]- 595.08427 211.0
[M+Na-2H]- 617.06622 210.9
[M]+ 596.09100 207.6
[M]- 596.09210 207.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.